PubChemLite - Schembl1763051 (C25H22N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=NC=CC=N5

InChI

InChI=1S/C25H22N6O4/c1-35-18-15-29-21(23-26-8-5-9-27-23)20-19(18)17(14-28-20)22(32)25(34)31-12-10-30(11-13-31)24(33)16-6-3-2-4-7-16/h2-9,14-15,28H,10-13H2,1H3

InChIKey

KPEPVPWUSNUFSC-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	471.17754	209.9
[M+Na]+	493.15948	215.1
[M-H]-	469.16298	214.5
[M+NH4]+	488.20408	209.9
[M+K]+	509.13342	207.9
[M+H-H2O]+	453.16752	195.9
[M+HCOO]-	515.16846	218.7
[M+CH3COO]-	529.18411	214.9
[M+Na-2H]-	491.14493	209.0
[M]+	470.16971	208.0
[M]-	470.17081	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17754

209.9

[M+Na]+

493.15948

215.1

[M-H]-

469.16298

214.5

[M+NH4]+

488.20408

209.9

[M+K]+

509.13342

207.9

[M+H-H2O]+

453.16752

195.9

[M+HCOO]-

515.16846

218.7

[M+CH3COO]-

529.18411

214.9

[M+Na-2H]-

491.14493

209.0

[M]+

470.16971

208.0

[M]-

470.17081

208.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1763051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe